(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile

C18H12N2O3 — CID 126371226

IUPAC(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
SMILESC#CCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccccc1
InChIInChI=1S/C18H12N2O3/c1-2-10-23-18-9-8-17(20(21)22)12-15(18)11-16(13-19)14-6-4-3-5-7-14/h1,3-9,11-12H,10H2/b16-11-
InChIKeyWATXFQYGPXKCRE-WJDWOHSUSA-N
MW304.31 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile

(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 126371226) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID126371226
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
SMILESC#CCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccccc1
InChIInChI=1S/C18H12N2O3/c1-2-10-23-18-9-8-17(20(21)22)12-15(18)11-16(13-19)14-6-4-3-5-7-14/h1,3-9,11-12H,10H2/b16-11-
InChIKeyWATXFQYGPXKCRE-WJDWOHSUSA-N
XLogP3.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile (CID 126371226) is (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile is C#CCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccccc1.
What is the InChIKey of (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is WATXFQYGPXKCRE-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H12N2O3/c1-2-10-23-18-9-8-17(20(21)22)12-15(18)11-16(13-19)14-6-4-3-5-7-14/h1,3-9,11-12H,10H2/b16-11-.
What are the key properties of (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 304.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126371226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).